
  ___ ___ ___ _ _ _  
 |   |   |_  | | | | 
 | | | | | . | | | | 
 |__ |  _|___|_____|  22.1.0
 |___|_|             

User:   lacmarco@node428.cluster
Date:   Mon Mar 27 08:33:45 2023
Arch:   x86_64
Pid:    2361
Python: 3.10.4
gpaw:   /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/gpaw
_gpaw:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/
        _gpaw.cpython-310-x86_64-linux-gnu.so
ase:    /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/ase (version 3.22.1)
numpy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/numpy (version 1.23.1)
scipy:  /groups/kemi/lacmarco/miniconda3/envs/gpaw22/lib/python3.10/site-packages/scipy (version 1.9.0)
libxc:  5.2.3
units:  Angstrom and eV
cores: 16
OpenMP: True
OMP_NUM_THREADS: 1

Input parameters:
  kpts: [4 4 1]
  mode: {ecut: 400.0,
         name: pw}
  xc: RPBE

System changes: positions, numbers, cell, pbc, initial_charges, initial_magmoms 

Initialize ...

Pd-setup:
  name: Palladium
  id: 6da19bfba079f22767af9506641940b9
  Z: 46.0
  valence: 16
  core: 30
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Pd.RPBE.gz
  compensation charges: gauss, rc=0.38, lmax=2
  cutoffs: 2.38(filt), 2.28(core),
  valence states:
                energy  radius
    5s(0.00)    -3.225   1.228
    4p(6.00)   -51.131   1.360
    5p(0.00)    -0.373   1.360
    4d(10.00)    -3.964   1.228
    *s          23.987   1.228
    *d          23.247   1.228

  Using partial waves for Pd as LCAO basis

Au-setup:
  name: Gold
  id: f729301af73151f9133db6f6e28f92a1
  Z: 79.0
  valence: 11
  core: 68
  charge: 0.0
  file: /groups/kemi/lacmarco/miniconda3/envs/gpaw22/share/gpaw/Au.RPBE.gz
  compensation charges: gauss, rc=0.42, lmax=2
  cutoffs: 2.33(filt), 2.81(core),
  valence states:
                energy  radius
    6s(1.00)    -5.611   1.323
    6p(0.00)    -0.793   1.323
    5d(10.00)    -6.824   1.323
    *s          21.600   1.323
    *p          26.419   1.323
    *d          20.388   1.323

  Using partial waves for Au as LCAO basis

Reference energy: -8524450.570200

Spin-paired calculation

Convergence criteria:
 Maximum [total energy] change in last 3 cyles: 0.0005 eV / electron
 Maximum integral of absolute [dens]ity change: 0.0001 electrons / valence electron
 Maximum integral of absolute [eigenst]ate change: 4e-08 eV^2 / valence electron
 Maximum number of scf [iter]ations: 333
 (Square brackets indicate name in SCF output, whereas a 'c' in
 the SCF output indicates the quantity has converged.)

Symmetries present (total): 1

  ( 1  0  0)
  ( 0  1  0)
  ( 0  0  1)

16 k-points: 4 x 4 x 1 Monkhorst-Pack grid
8 k-points in the irreducible part of the Brillouin zone
       k-points in crystal coordinates                weights
   0:     0.12500000   -0.37500000    0.00000000          2/16
   1:     0.12500000   -0.12500000    0.00000000          2/16
   2:     0.12500000    0.12500000    0.00000000          2/16
   3:     0.12500000    0.37500000    0.00000000          2/16
   4:     0.37500000   -0.37500000    0.00000000          2/16
   5:     0.37500000   -0.12500000    0.00000000          2/16
   6:     0.37500000    0.12500000    0.00000000          2/16
   7:     0.37500000    0.37500000    0.00000000          2/16

Wave functions: Plane wave expansion
  Cutoff energy: 400.000 eV
  Number of coefficients (min, max): 35093, 35158
  Pulay-stress correction: 0.000000 eV/Ang^3 (de/decut=0.000000)
  Using FFTW library
  ScaLapack parameters: grid=1x1, blocksize=None
  Wavefunction extrapolation:
    Improved wavefunction reuse through dual PAW basis 

Occupation numbers: Fermi-Dirac: width=0.1000 eV
 

Eigensolver
   Davidson(niter=2) 

Densities:
  Coarse grid: 40*40*140 grid
  Fine grid: 80*80*280 grid
  Total Charge: 0.000000 

Density mixing:
  Method: separate
  Backend: pulay
  Linear mixing parameter: 0.05
  Mixing with 5 old densities
  Damping of long wave oscillations: 50 

Hamiltonian:
  XC and Coulomb potentials evaluated on a 80*80*280 grid
  Using the RPBE Exchange-Correlation functional
  External potential:
    NoExternalPotential
 

XC parameters: RPBE with 2 nearest neighbor stencil

Memory estimate:
  Process memory now: 183.62 MiB
  Calculator: 496.29 MiB
    Density: 54.04 MiB
      Arrays: 22.22 MiB
      Localized functions: 23.28 MiB
      Mixer: 8.54 MiB
    Hamiltonian: 15.09 MiB
      Arrays: 14.53 MiB
      XC: 0.00 MiB
      Poisson: 0.00 MiB
      vbar: 0.57 MiB
    Wavefunctions: 427.16 MiB
      Arrays psit_nG: 195.27 MiB
      Eigensolver: 218.19 MiB
      Projections: 2.00 MiB
      Projectors: 2.82 MiB
      PW-descriptor: 8.88 MiB

Total number of cores used: 16
Parallelization over k-points: 8
Domain decomposition: 1 x 1 x 2

Number of atoms: 40
Number of atomic orbitals: 456
Number of bands in calculation: 364
Number of valence electrons: 600
Bands to converge: occupied

... initialized

Initializing position-dependent things.

Density initialized from atomic densities
Creating initial wave functions:
  364 bands from LCAO basis set

      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |                   |  
 |   Pd     Pd Au     Pd  |  
 |    AuPd      PdPd      |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |   Pd     Au Pd     Pd  |  
 |    |                   |  
 |    PdPd      PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.988209    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
   1 Pd     4.993657    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.988209    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
   3 Pd     4.993657    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
   4 Pd     2.988209    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.993657    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.988209    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993657    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.988209    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.993657    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988209    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  11 Pd     4.993657    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.988209    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  13 Pd     4.993657    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  14 Pd     2.988209    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  15 Au     4.993657    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  16 Pd     2.988209    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.993657    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.988209    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.993657    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.999104    0.000000   10.000000    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.982762    2.005447   10.000000    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999104    2.005447   12.005447    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.982762    0.000000   12.005447    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.999104    0.000000   14.010895    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982762    2.005447   14.010895    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.999104    2.005447   16.016342    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982762    0.000000   16.016342    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.999104    0.000000   18.021790    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.982762    2.005447   18.021790    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.999104    4.010895   10.000000    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.982762    6.016342   10.000000    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.999104    6.016342   12.005447    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.982762    4.010895   12.005447    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.999104    4.010895   14.010895    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.982762    6.016342   14.010895    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.999104    6.016342   16.016342    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.982762    4.010895   16.016342    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.999104    4.010895   18.021790    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.982762    6.016342   18.021790    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 08:36:12  -148.829324
iter:   2 08:37:07  -140.737163  -1.29  -1.20
iter:   3 08:38:01  -155.230577  -1.40  -1.26
iter:   4 08:38:55  -133.386671  -1.48  -1.21
iter:   5 08:39:50  -123.851884  -0.62  -1.33
iter:   6 08:40:44  -119.188957  -1.72  -1.71
iter:   7 08:41:39  -117.449559  -2.26  -1.80
iter:   8 08:42:34  -117.868086  -1.89  -1.84
iter:   9 08:43:30  -115.836783  -2.52  -1.90
iter:  10 08:44:25  -115.433913  -2.55  -2.01
iter:  11 08:45:21  -115.257832  -2.67  -2.07
iter:  12 08:46:16  -115.054127  -3.22  -2.17
iter:  13 08:47:11  -115.030413c -3.06  -2.28
iter:  14 08:48:06  -114.915803c -3.07  -2.42
iter:  15 08:49:01  -114.872397c -3.76  -2.62
iter:  16 08:49:56  -114.864922c -4.14  -2.76
iter:  17 08:50:51  -114.855557c -4.05  -2.85
iter:  18 08:51:46  -114.854127c -3.90  -2.90
iter:  19 08:52:41  -114.847842c -4.74  -3.01
iter:  20 08:53:35  -114.848820c -5.03  -3.14
iter:  21 08:54:29  -114.846495c -4.91  -3.19
iter:  22 08:55:24  -114.847608c -5.38  -3.34
iter:  23 08:56:19  -114.846660c -4.96  -3.42
iter:  24 08:57:14  -114.846753c -5.83  -3.61
iter:  25 08:58:09  -114.846580c -5.76  -3.78
iter:  26 08:59:05  -114.845588c -5.78  -3.87
iter:  27 09:00:02  -114.845665c -6.52  -4.13c
iter:  28 09:00:59  -114.845662c -6.67  -4.32c
iter:  29 09:01:59  -114.845746c -7.20  -4.41c
iter:  30 09:02:56  -114.845735c -7.74c -4.53c

Converged after 30 iterations.

Dipole moment: (-5.390176, 0.191797, -0.016423) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -179.862374
Potential:      +11.818965
External:        +0.000000
XC:             +57.250340
Entropy (-ST):   -2.220543
Local:           -2.942395
--------------------------
Free energy:   -115.956006
Extrapolated:  -114.845735

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47479    1.34401
  0   299     -0.44667    1.21463
  0   300     -0.44346    1.19929
  0   301     -0.41543    1.06178

  1   298     -0.43298    1.14849
  1   299     -0.41210    1.04517
  1   300     -0.39653    0.96734
  1   301     -0.37011    0.83669


Fermi level: -0.40306

No gap

Forces in eV/Ang:
  0 Pd    0.00941    0.14241    0.11391
  1 Pd    0.08470   -0.08375    0.17711
  2 Pd   -0.00834   -0.16591    0.05845
  3 Pd    0.12949    0.23146   -0.19829
  4 Pd    0.14216    0.42572    0.01465
  5 Pd    0.00410    0.01042   -0.02151
  6 Pd    0.07987   -0.01728   -0.04693
  7 Pd   -0.00369   -0.04851    0.05450
  8 Pd    0.03916   -0.06967   -0.06009
  9 Au   -0.13031   -0.12618    0.31971
 10 Au    0.00633   -0.18210   -0.47742
 11 Pd    0.21117    0.07364    0.00985
 12 Au   -0.00274    0.22421   -0.29259
 13 Pd    0.29164   -0.22950   -0.07953
 14 Pd    0.12840   -0.41956    0.00785
 15 Au    0.17146   -0.00775    0.18716
 16 Pd    0.25568    0.00511    0.34561
 17 Pd   -0.14377    0.04220   -0.05246
 18 Pd    0.03258    0.08136   -0.06158
 19 Pd   -0.09885    0.07939   -0.14612
 20 Pd   -0.00898    0.00578    0.24425
 21 Pd   -0.08158   -0.08024    0.18835
 22 Pd    0.00696   -0.01396   -0.05591
 23 Pd   -0.12745    0.22703   -0.23620
 24 Pd   -0.13706    0.28567   -0.20202
 25 Pd    0.00718    0.00784   -0.29907
 26 Pd   -0.08261   -0.17406   -0.18602
 27 Au    0.00196    0.14660    0.30061
 28 Pd   -0.02766   -0.08626   -0.05389
 29 Pd    0.08188   -0.08700    0.05743
 30 Pd   -0.00840    0.00040    0.25091
 31 Pd   -0.21225    0.07261    0.02414
 32 Pd    0.00968    0.00501   -0.34052
 33 Pd   -0.29084   -0.22561   -0.12076
 34 Pd   -0.14006   -0.28450   -0.16452
 35 Au   -0.17497   -0.00740   -0.16117
 36 Pd   -0.24168    0.18378    0.19366
 37 Au    0.21552   -0.15061    0.11157
 38 Au   -0.04461    0.13625    0.51343
 39 Pd    0.06719    0.07237    0.09951

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd        Pd |  
 |    |Pd        Pd       |  
 |    |    Pd     Pd Au   |  
 |    |     Pd        Pd  |  
 |   Pd        Au         |  
 |    Au        Pd        |  
 |    |Au Pd     Au Pd    |  
 | Au |    Pd        Pd   |  
 |    |     Au Pd     Pd  |  
 |   Pd                   |  
 |    Pd Pd     PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.989150    0.014241   10.011391    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.002126    1.997073   10.017711    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.987375    1.988857   12.011292    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006606    0.023146   11.985618    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.002425    0.042572   14.012360    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.994066    2.006489   14.008743    ( 0.0000,  0.0000,  0.0000)
   6 Pd     2.996196    2.003720   16.011649    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.993288   -0.004851   16.021792    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.992125   -0.006967   18.015781    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.980625    1.992830   18.053760    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.988842    3.992684    9.952258    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.014773    6.023706   10.000985    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.987936    6.038764   11.976189    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.022821    3.987945   11.997495    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.001049    3.968939   14.011679    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.010803    6.015567   14.029611    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.013777    6.016853   16.050903    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.979280    4.015114   16.011096    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.991467    4.019031   18.015632    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.983771    6.024281   18.007178    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.998206    0.000578   10.024425    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.974604    1.997424   10.018835    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.999800    2.004052   11.999856    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970017    0.022703   11.981828    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985398    0.028567   13.990693    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983479    2.006231   13.980988    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.990843    1.988041   15.997740    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.982957    0.014660   16.046404    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.996338   -0.008626   18.016401    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.990949    1.996747   18.027532    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.998264    4.010935   10.025091    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.961537    6.023603   10.002414    ( 0.0000,  0.0000,  0.0000)
  32 Pd     7.000071    6.016843   11.971396    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.953678    3.988334   11.993371    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985098    3.982444   13.994443    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.965265    6.015602   13.994778    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.974936    6.034720   16.035708    ( 0.0000,  0.0000,  0.0000)
  37 Au     1.004314    3.995834   16.027499    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.994643    4.024520   18.073132    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.989481    6.023579   18.031741    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:04:26  -123.906555  -1.46
iter:   2 09:05:25  -171.487228  -1.06  -1.75
iter:   3 09:06:24  -120.059692  -1.67  -1.35
iter:   4 09:07:24  -115.583249  -2.08  -1.95
iter:   5 09:08:24  -115.340818  -3.00  -2.35
iter:   6 09:09:24  -115.562023c -2.97  -2.42
iter:   7 09:10:24  -115.075847  -3.53  -2.27
iter:   8 09:11:24  -115.043252  -3.37  -2.70
iter:   9 09:12:24  -115.022768c -3.87  -2.83
iter:  10 09:13:25  -115.020028c -4.28  -3.00
iter:  11 09:14:25  -115.015453c -4.64  -3.10
iter:  12 09:15:27  -115.019768c -4.63  -3.24
iter:  13 09:16:28  -115.016415c -4.98  -3.26
iter:  14 09:17:28  -115.015540c -5.32  -3.29
iter:  15 09:18:27  -115.015100c -5.50  -3.53
iter:  16 09:19:28  -115.014924c -5.22  -3.62
iter:  17 09:20:27  -115.014884c -5.52  -3.73
iter:  18 09:21:28  -115.014482c -5.98  -3.76
iter:  19 09:22:28  -115.014861c -6.38  -3.85
iter:  20 09:23:28  -115.014090c -6.04  -3.81
iter:  21 09:24:29  -115.014135c -6.59  -3.94
iter:  22 09:25:30  -115.014101c -6.67  -4.04c
iter:  23 09:26:31  -115.014113c -6.47  -4.06c
iter:  24 09:27:31  -115.014255c -6.66  -4.16c
iter:  25 09:28:31  -115.014166c -7.13  -4.43c
iter:  26 09:29:30  -115.014298c -6.82  -4.36c
iter:  27 09:30:33  -115.014224c -7.19  -4.58c
iter:  28 09:31:34  -115.014233c -7.87c -4.74c

Converged after 28 iterations.

Dipole moment: (-6.486315, -5.613036, -0.019104) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -187.341626
Potential:      +18.471195
External:        +0.000000
XC:             +57.930304
Entropy (-ST):   -2.231105
Local:           -2.958554
--------------------------
Free energy:   -116.129786
Extrapolated:  -115.014233

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47112    1.30743
  0   299     -0.45348    1.22557
  0   300     -0.44183    1.16959
  0   301     -0.41962    1.06011

  1   298     -0.43232    1.12306
  1   299     -0.40973    1.01073
  1   300     -0.39668    0.94554
  1   301     -0.37894    0.85775


Fermi level: -0.40758

No gap

Forces in eV/Ang:
  0 Pd    0.01452    0.12276   -0.01731
  1 Pd    0.04006   -0.02407    0.01667
  2 Pd    0.02188    0.05358   -0.08887
  3 Pd    0.02395   -0.00725   -0.00175
  4 Pd    0.00235   -0.01784    0.01044
  5 Pd    0.02395   -0.01212   -0.00594
  6 Pd    0.08030   -0.04728    0.06221
  7 Pd   -0.01500    0.08990    0.02720
  8 Pd    0.04347   -0.00709    0.05082
  9 Au   -0.00872   -0.01556    0.17101
 10 Au    0.01186   -0.06784   -0.16840
 11 Pd    0.07088    0.00306   -0.02141
 12 Au    0.04843   -0.09253    0.00574
 13 Pd   -0.08310    0.02339   -0.06435
 14 Pd    0.01781    0.02932   -0.17301
 15 Au   -0.05371    0.01532   -0.18055
 16 Pd   -0.06464    0.04248   -0.06225
 17 Pd    0.08218   -0.10823    0.11185
 18 Pd    0.05266   -0.00316    0.04398
 19 Pd   -0.02975    0.02728    0.03707
 20 Pd   -0.01347    0.04375    0.01796
 21 Pd   -0.03802   -0.02177    0.01439
 22 Pd   -0.01944   -0.03656   -0.04313
 23 Pd   -0.02781    0.00218   -0.01876
 24 Pd    0.01499    0.04631   -0.09610
 25 Pd   -0.02512   -0.02867   -0.04593
 26 Pd   -0.06719    0.07411    0.07042
 27 Au    0.02051   -0.05987   -0.10369
 28 Pd   -0.05659   -0.00184    0.05106
 29 Pd    0.00569    0.01071    0.08285
 30 Pd   -0.01407   -0.04383    0.03120
 31 Pd   -0.07255    0.00214   -0.02198
 32 Pd   -0.04235    0.03049   -0.00968
 33 Pd    0.07797    0.01284   -0.08353
 34 Pd    0.01466   -0.05443    0.05711
 35 Au    0.02162    0.02887    0.03407
 36 Pd    0.09314   -0.04774    0.05774
 37 Au   -0.12515    0.03833    0.00476
 38 Au   -0.02899    0.00076    0.18885
 39 Pd    0.01095    0.00029    0.05398

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd        Pd |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |     Pd Au     Pd  |  
 |   Pd                   |  
 |    Au        Pd        |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |    |     Au Pd         |  
 |   Pd               Pd  |  
 |    Pd Pd     PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    Au Pd     Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.990758    0.028663   10.011119    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.007335    1.993511   10.021742    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.989503    1.992154   12.002975    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.010756    0.025447   11.982833    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.004533    0.046344   14.013620    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996568    2.005388   14.007853    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.005455    1.998659   16.017392    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.991706    0.003702   16.025289    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.997083   -0.008608   18.020186    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.978021    1.989581   18.075445    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.990138    3.983356    9.928768    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.024795    6.024986    9.998926    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.992851    6.032252   11.972930    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.018159    3.987320   11.989871    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004557    3.966422   13.994096    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.007565    6.017032   14.013613    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.010529    6.021263   16.049082    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.985791    4.004604   16.021841    ( 0.0000,  0.0000,  0.0000)
  18 Pd     2.997279    4.019777   18.019318    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.979431    6.028113   18.009048    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.996711    0.005128   10.029471    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.969644    1.994144   10.022782    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997904    2.000131   11.994712    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.965498    0.025910   11.976805    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985129    0.037056   13.978213    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.981005    2.003403   13.972361    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.982889    1.993330   16.002494    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.985080    0.010466   16.039755    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.990189   -0.009948   18.020913    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.992607    1.996698   18.036756    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.996716    4.006459   10.031579    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.951330    6.024776   10.000483    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995869    6.020026   11.965931    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.957826    3.986681   11.983245    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984756    3.973141   13.998119    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.965176    6.018456   13.996142    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.981281    6.032255   16.044157    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.994353    3.997773   16.029452    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.991093    4.026389   18.099187    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.991484    6.024560   18.038568    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:33:03  -117.016743  -2.38
iter:   2 09:34:03  -137.500994  -1.61  -2.05
iter:   3 09:35:03  -116.907969  -2.19  -1.58
iter:   4 09:36:04  -115.118571  -2.66  -2.18
iter:   5 09:37:05  -115.067001  -3.52  -2.80
iter:   6 09:38:05  -115.051445c -3.88  -2.95
iter:   7 09:39:03  -115.055143c -4.66  -3.17
iter:   8 09:40:07  -115.045554c -4.72  -3.08
iter:   9 09:41:10  -115.045678c -4.94  -3.34
iter:  10 09:42:14  -115.044530c -5.45  -3.40
iter:  11 09:43:17  -115.043095c -5.45  -3.51
iter:  12 09:44:19  -115.043609c -5.62  -3.70
iter:  13 09:45:20  -115.043182c -5.82  -3.84
iter:  14 09:46:21  -115.043423c -6.18  -3.78
iter:  15 09:47:21  -115.043084c -6.40  -4.01c
iter:  16 09:48:22  -115.043200c -6.14  -3.91
iter:  17 09:49:23  -115.043249c -6.44  -4.16c
iter:  18 09:50:24  -115.042896c -6.52  -4.11c
iter:  19 09:51:27  -115.042931c -7.23  -4.44c
iter:  20 09:52:27  -115.042794c -7.04  -4.52c
iter:  21 09:53:29  -115.042938c -7.51c -4.48c

Converged after 21 iterations.

Dipole moment: (-6.909577, -7.355293, -0.020441) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -189.941332
Potential:      +20.601612
External:        +0.000000
XC:             +58.367126
Entropy (-ST):   -2.230522
Local:           -2.955084
--------------------------
Free energy:   -116.158199
Extrapolated:  -115.042938

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47223    1.30469
  0   299     -0.45424    1.22099
  0   300     -0.43979    1.15127
  0   301     -0.42103    1.05861

  1   298     -0.43175    1.11180
  1   299     -0.40836    0.99531
  1   300     -0.39610    0.93409
  1   301     -0.38047    0.85688


Fermi level: -0.40930

No gap

Forces in eV/Ang:
  0 Pd    0.00974    0.04193    0.00331
  1 Pd    0.02697   -0.00425   -0.03284
  2 Pd    0.01479    0.02703   -0.05259
  3 Pd   -0.04894   -0.02374    0.00593
  4 Pd   -0.00222   -0.02145   -0.04193
  5 Pd   -0.00601    0.00789   -0.02170
  6 Pd   -0.01663    0.03688    0.03133
  7 Pd    0.03582   -0.00343   -0.01747
  8 Pd   -0.00145   -0.00610    0.03993
  9 Au    0.01282   -0.00215    0.14885
 10 Au    0.00706   -0.01192   -0.11256
 11 Pd    0.01030   -0.00138   -0.03193
 12 Au   -0.02877   -0.02368   -0.08674
 13 Pd   -0.04237    0.01358   -0.04945
 14 Pd   -0.01621    0.01189   -0.01579
 15 Au    0.02179   -0.01172    0.01932
 16 Pd   -0.00275   -0.03480   -0.07678
 17 Pd    0.03111    0.00494    0.04153
 18 Pd    0.01315    0.00039   -0.00221
 19 Pd   -0.01560    0.00976    0.00914
 20 Pd   -0.00928    0.02819   -0.04445
 21 Pd   -0.02537   -0.00283   -0.03238
 22 Pd   -0.01553    0.03806   -0.00506
 23 Pd    0.05382   -0.06202    0.00938
 24 Pd    0.00290   -0.02251    0.01131
 25 Pd    0.01704    0.01173    0.01826
 26 Pd    0.00627    0.01367    0.10505
 27 Au   -0.03149    0.03461   -0.01636
 28 Pd   -0.01257    0.01160    0.01381
 29 Pd   -0.00418   -0.00146    0.00813
 30 Pd   -0.01100   -0.03639   -0.00078
 31 Pd   -0.00918   -0.00185   -0.00500
 32 Pd    0.00950   -0.02315    0.05264
 33 Pd    0.05093    0.05054   -0.03519
 34 Pd    0.00427    0.02429   -0.00432
 35 Au    0.00461   -0.01671   -0.03534
 36 Pd   -0.01350   -0.02674   -0.00603
 37 Au   -0.01369   -0.02380    0.01533
 38 Au   -0.01182   -0.00488    0.12994
 39 Pd    0.01174   -0.00123    0.03282

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd        Pd |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |     Pd Au     Pd  |  
 |   Pd                   |  
 |    Au        Pd        |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |    |        Pd         |  
 |   Pd     Au        Pd  |  
 |    Pd Pd     PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.992820    0.041363   10.011937    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.013643    1.990977   10.019955    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.992394    1.996512   11.992482    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.006669    0.024332   11.981502    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005808    0.047046   14.008663    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996910    2.005989   14.004467    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.007753    2.001222   16.023945    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.995751    0.006880   16.024772    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.999291   -0.010464   18.027226    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.977988    1.987281   18.106435    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.991690    3.976773    9.901110    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.031600    6.025701    9.993788    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991216    6.027149   11.958623    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.011693    3.987844   11.979504    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004537    3.965036   13.984117    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.009764    6.016095   14.009811    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.009821    6.018631   16.039544    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.992237    4.000720   16.031979    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.001789    4.020521   18.020412    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.974967    6.031485   18.010467    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.994762    0.010956   10.026888    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.963675    1.991939   10.021066    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.995012    2.003378   11.991479    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.970080    0.020082   11.974761    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.984794    0.039126   13.973222    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.982195    2.003729   13.969605    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.979784    1.996769   16.017817    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.981847    0.013833   16.035900    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985628   -0.009375   18.024547    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993154    1.996100   18.042241    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.994516    3.999599   10.035492    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.944586    6.025375    9.999055    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.995287    6.018395   11.968995    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.965205    3.991685   11.973471    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984558    3.970946   13.998476    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.964984    6.017481   13.991340    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.981278    6.028388   16.048002    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.988993    3.994814   16.032861    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.987726    4.027176   18.130472    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.994243    6.025154   18.046448    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 09:55:01  -116.263225  -2.53
iter:   2 09:56:02  -128.516237  -1.86  -2.15
iter:   3 09:57:04  -115.969202  -2.35  -1.70
iter:   4 09:58:07  -115.109934  -2.96  -2.31
iter:   5 09:59:09  -115.079107  -3.72  -2.88
iter:   6 10:00:13  -115.083106c -4.15  -2.99
iter:   7 10:01:15  -115.064654c -4.84  -3.03
iter:   8 10:02:17  -115.062713c -4.66  -3.32
iter:   9 10:03:20  -115.061879c -5.28  -3.44
iter:  10 10:04:23  -115.060991c -5.72  -3.55
iter:  11 10:05:26  -115.061064c -5.58  -3.71
iter:  12 10:06:28  -115.060606c -5.84  -3.89
iter:  13 10:07:31  -115.061055c -6.29  -3.79
iter:  14 10:08:35  -115.060654c -6.62  -4.04c
iter:  15 10:09:38  -115.060612c -6.28  -4.08c
iter:  16 10:10:41  -115.060705c -6.57  -4.22c
iter:  17 10:11:43  -115.060473c -6.78  -4.18c
iter:  18 10:12:45  -115.060406c -7.12  -4.41c
iter:  19 10:13:47  -115.060344c -7.28  -4.59c
iter:  20 10:14:48  -115.060368c -7.71c -4.87c

Converged after 20 iterations.

Dipole moment: (-7.146978, -8.233078, -0.022748) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -193.422461
Potential:      +23.486402
External:        +0.000000
XC:             +58.950701
Entropy (-ST):   -2.229322
Local:           -2.960347
--------------------------
Free energy:   -116.175029
Extrapolated:  -115.060368

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.47677    1.30762
  0   299     -0.45788    1.21983
  0   300     -0.44179    1.14207
  0   301     -0.42505    1.05927

  1   298     -0.43490    1.10817
  1   299     -0.40981    0.98314
  1   300     -0.39876    0.92798
  1   301     -0.38251    0.84781


Fermi level: -0.41318

No gap

Forces in eV/Ang:
  0 Pd    0.00374   -0.00486   -0.02525
  1 Pd    0.00948    0.00349   -0.06251
  2 Pd   -0.01457    0.02394   -0.02057
  3 Pd   -0.02592   -0.03227    0.00239
  4 Pd   -0.00370   -0.01446   -0.02247
  5 Pd   -0.00699    0.02154    0.00532
  6 Pd    0.00284    0.01852    0.01948
  7 Pd    0.00208    0.00161    0.00153
  8 Pd   -0.01938   -0.00640   -0.00862
  9 Au   -0.00331   -0.00455    0.07501
 10 Au    0.00121    0.00876   -0.07007
 11 Pd   -0.00423    0.00132   -0.03377
 12 Au    0.00384   -0.00930   -0.06943
 13 Pd   -0.02420    0.02542   -0.01687
 14 Pd   -0.00601    0.00915    0.04989
 15 Au   -0.00253   -0.03024    0.04349
 16 Pd   -0.00547   -0.01925   -0.03411
 17 Pd    0.00736    0.01055    0.01797
 18 Pd   -0.00660    0.00607   -0.00577
 19 Pd   -0.00865    0.00189    0.00041
 20 Pd   -0.00011   -0.00437   -0.02863
 21 Pd   -0.01087    0.00429   -0.03577
 22 Pd    0.02232    0.01598    0.03529
 23 Pd    0.02260   -0.01117    0.00705
 24 Pd    0.00808   -0.00986    0.03913
 25 Pd    0.01023    0.02230    0.01053
 26 Pd    0.00011    0.00723    0.06512
 27 Au   -0.00602    0.00711    0.02684
 28 Pd    0.01279   -0.00339    0.01222
 29 Pd   -0.00181   -0.00454    0.00803
 30 Pd    0.00065   -0.00210   -0.03112
 31 Pd   -0.00291   -0.00154   -0.03045
 32 Pd    0.00314   -0.01643    0.01427
 33 Pd    0.02083    0.00725   -0.01408
 34 Pd    0.00318    0.01529   -0.01580
 35 Au    0.00866   -0.02660    0.00239
 36 Pd   -0.00305   -0.02338    0.00895
 37 Au    0.00268    0.00035    0.02932
 38 Au    0.00901    0.01181    0.06061
 39 Pd    0.00683    0.00088   -0.01168

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd        Pd |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |     Pd Au     Pd  |  
 |   Pd                   |  
 |    Au        Pd        |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |    |        Pd     Pd  |  
 |   Pd     Au            |  
 |    Pd Pd     PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.994707    0.049752   10.008079    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.019231    1.989466   10.010234    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991682    2.002953   11.982692    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.002150    0.019446   11.980377    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.006438    0.046441   14.003425    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996615    2.009489   14.003782    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011896    2.003776   16.031313    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.997167    0.010815   16.025912    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.998398   -0.012786   18.029697    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.976530    1.984570   18.137373    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.992867    3.972812    9.871572    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.036633    6.026642    9.985621    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.992674    6.021979   11.940385    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004135    3.991859   11.970442    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004688    3.964872   13.983479    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.009400    6.011128   14.011100    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.007945    6.015727   16.030058    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.997677    3.997958   16.041920    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.004142    4.022114   18.020887    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970459    6.034285   18.011475    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.993556    0.013784   10.022869    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.958063    1.990774   10.015809    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.997079    2.006107   11.994559    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974128    0.017179   11.973448    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985795    0.041050   13.973974    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.983630    2.006742   13.967479    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.976206    2.000655   16.035683    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.980242    0.015213   16.037255    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.984192   -0.010196   18.029230    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993630    1.995015   18.048425    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.993325    3.995332   10.033956    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.938332    6.025764    9.992903    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.994366    6.015979   11.970589    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.972399    3.994081   11.964323    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.984772    3.969641   13.996896    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.966150    6.013514   13.990153    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.982388    6.022490   16.053626    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.984697    3.994167   16.039721    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.986859    4.030126   18.160602    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.997083    6.025887   18.049600    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:16:20  -115.714346  -2.56
iter:   2 10:17:23  -117.027432  -2.42  -2.27
iter:   3 10:18:24  -116.391103  -2.64  -2.10
iter:   4 10:19:26  -115.090933  -3.40  -2.18
iter:   5 10:20:27  -115.078092  -4.24  -3.07
iter:   6 10:21:30  -115.073163c -4.53  -3.17
iter:   7 10:22:31  -115.069640c -4.70  -3.32
iter:   8 10:23:33  -115.069582c -5.33  -3.47
iter:   9 10:24:34  -115.068808c -5.72  -3.58
iter:  10 10:25:35  -115.070523c -5.92  -3.63
iter:  11 10:26:36  -115.069082c -5.46  -3.59
iter:  12 10:27:38  -115.069090c -6.21  -3.93
iter:  13 10:28:40  -115.069041c -6.41  -4.04c
iter:  14 10:29:43  -115.068813c -6.17  -4.16c
iter:  15 10:30:41  -115.068944c -6.72  -4.27c
iter:  16 10:31:45  -115.068686c -7.14  -4.28c
iter:  17 10:32:47  -115.068738c -7.21  -4.30c
iter:  18 10:33:47  -115.068710c -7.27  -4.45c
iter:  19 10:34:47  -115.068688c -7.43c -4.55c

Converged after 19 iterations.

Dipole moment: (-7.211195, -8.535386, -0.025026) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -197.065883
Potential:      +26.475340
External:        +0.000000
XC:             +59.603969
Entropy (-ST):   -2.228079
Local:           -2.968075
--------------------------
Free energy:   -116.182727
Extrapolated:  -115.068688

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48153    1.31111
  0   299     -0.46205    1.22069
  0   300     -0.44470    1.13677
  0   301     -0.42894    1.05876

  1   298     -0.43897    1.10857
  1   299     -0.41063    0.96728
  1   300     -0.40300    0.92924
  1   301     -0.38376    0.83450


Fermi level: -0.41717

No gap

Forces in eV/Ang:
  0 Pd   -0.00511   -0.03180   -0.02535
  1 Pd    0.00091    0.00756   -0.01430
  2 Pd   -0.00027    0.00335    0.00867
  3 Pd    0.01227    0.01088    0.00451
  4 Pd   -0.00575    0.00028   -0.00071
  5 Pd   -0.00467    0.00698    0.00793
  6 Pd   -0.00455   -0.00235   -0.00450
  7 Pd   -0.00842   -0.00795    0.00595
  8 Pd   -0.01539   -0.00277   -0.03451
  9 Au   -0.00675    0.00038   -0.00054
 10 Au   -0.00362    0.01342   -0.01681
 11 Pd   -0.00601    0.00136   -0.02689
 12 Au   -0.01001    0.00365   -0.00986
 13 Pd    0.01085   -0.00992    0.00332
 14 Pd   -0.00509    0.00206    0.05946
 15 Au   -0.00003   -0.00545    0.03722
 16 Pd    0.00736    0.00371    0.02097
 17 Pd   -0.00206    0.00717    0.00765
 18 Pd   -0.01402    0.00667   -0.00509
 19 Pd   -0.00037   -0.00496   -0.01586
 20 Pd    0.00514   -0.01644    0.01378
 21 Pd    0.00182    0.00622   -0.01863
 22 Pd   -0.00589   -0.00832    0.01022
 23 Pd   -0.00079    0.00342    0.00416
 24 Pd   -0.00316   -0.01489    0.04879
 25 Pd    0.01112    0.01173    0.03973
 26 Pd    0.00509    0.00028    0.00210
 27 Au    0.00357    0.00997    0.01097
 28 Pd    0.01721   -0.01313    0.00074
 29 Pd    0.00142    0.00059   -0.00112
 30 Pd    0.00504    0.01586   -0.02191
 31 Pd    0.00563    0.00100   -0.02287
 32 Pd    0.00762   -0.00013   -0.00624
 33 Pd   -0.00500   -0.00260    0.00555
 34 Pd    0.00224    0.00786   -0.00207
 35 Au    0.00912   -0.00909   -0.00687
 36 Pd   -0.01232    0.00128    0.00096
 37 Au    0.00386   -0.01459    0.02105
 38 Au    0.00890    0.01171   -0.00411
 39 Pd    0.00299   -0.00142   -0.02588

System changes: positions 

Initializing position-dependent things.

Density initialized from wave functions
      .-------------------.  
     /|                   |  
    / |                   |  
   /  |                   |  
  /   |                   |  
 *    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |      Pd        Pd |  
 |    |Pd        Pd       |  
 |    |    Pd        Au   |  
 |    |     Pd Au     Pd  |  
 |   Pd                   |  
 |    Au        Pd        |  
 |    |Au Pd     Au Pd    |  
 | Au |    PdPd      Pd   |  
 |    |        Pd         |  
 |   Pd     Au        Pd  |  
 |    Pd Pd     PdPd      |  
 |    |Pd Pd     Pd Pd    |  
 | Pd |    AuPd      Pd   |  
 |   Pd        Pd         |  
 |    |                   |  
 |    | Pd        Pd      |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    |                   |  
 |    .-------------------.  
 |   /                   /   
 |  /                   /    
 | /                   /     
 |/                   /      
 *-------------------*       

Positions:
   0 Pd     2.994289    0.047027   10.005254    ( 0.0000,  0.0000,  0.0000)
   1 Pd     5.019522    1.990198   10.008328    ( 0.0000,  0.0000,  0.0000)
   2 Pd     2.991699    2.003824   11.982930    ( 0.0000,  0.0000,  0.0000)
   3 Pd     5.003136    0.020094   11.981002    ( 0.0000,  0.0000,  0.0000)
   4 Pd     3.005736    0.045934   14.003184    ( 0.0000,  0.0000,  0.0000)
   5 Pd     4.996196    2.010260   14.004555    ( 0.0000,  0.0000,  0.0000)
   6 Pd     3.011696    2.003529   16.031326    ( 0.0000,  0.0000,  0.0000)
   7 Pd     4.996345    0.010437   16.026550    ( 0.0000,  0.0000,  0.0000)
   8 Pd     2.996902   -0.013082   18.026541    ( 0.0000,  0.0000,  0.0000)
   9 Au     4.975930    1.984615   18.138462    ( 0.0000,  0.0000,  0.0000)
  10 Au     2.992569    3.974041    9.868985    ( 0.0000,  0.0000,  0.0000)
  11 Pd     5.036154    6.026736    9.982597    ( 0.0000,  0.0000,  0.0000)
  12 Au     2.991847    6.021684   11.939116    ( 0.0000,  0.0000,  0.0000)
  13 Pd     5.004426    3.991316   11.970385    ( 0.0000,  0.0000,  0.0000)
  14 Pd     3.004088    3.965608   13.988932    ( 0.0000,  0.0000,  0.0000)
  15 Au     5.009063    6.010466   14.014188    ( 0.0000,  0.0000,  0.0000)
  16 Pd     3.008171    6.016098   16.031283    ( 0.0000,  0.0000,  0.0000)
  17 Pd     4.998026    3.998258   16.043365    ( 0.0000,  0.0000,  0.0000)
  18 Pd     3.002924    4.022735   18.020575    ( 0.0000,  0.0000,  0.0000)
  19 Pd     4.970301    6.033868   18.010183    ( 0.0000,  0.0000,  0.0000)
  20 Pd     6.994002    0.012349   10.023881    ( 0.0000,  0.0000,  0.0000)
  21 Pd     0.958045    1.991387   10.013602    ( 0.0000,  0.0000,  0.0000)
  22 Pd     6.996500    2.005295   11.995630    ( 0.0000,  0.0000,  0.0000)
  23 Pd     0.974260    0.017170   11.974031    ( 0.0000,  0.0000,  0.0000)
  24 Pd     6.985702    0.039431   13.978840    ( 0.0000,  0.0000,  0.0000)
  25 Pd     0.984717    2.007932   13.971582    ( 0.0000,  0.0000,  0.0000)
  26 Pd     6.976512    2.001196   16.036888    ( 0.0000,  0.0000,  0.0000)
  27 Au     0.980589    0.015944   16.037795    ( 0.0000,  0.0000,  0.0000)
  28 Pd     6.985743   -0.011441   18.029653    ( 0.0000,  0.0000,  0.0000)
  29 Pd     0.993712    1.995161   18.048670    ( 0.0000,  0.0000,  0.0000)
  30 Pd     6.993760    3.996653   10.031525    ( 0.0000,  0.0000,  0.0000)
  31 Pd     0.938730    6.025802    9.990334    ( 0.0000,  0.0000,  0.0000)
  32 Pd     6.994978    6.015955   11.970376    ( 0.0000,  0.0000,  0.0000)
  33 Pd     0.972666    3.994189   11.964485    ( 0.0000,  0.0000,  0.0000)
  34 Pd     6.985195    3.970557   13.996963    ( 0.0000,  0.0000,  0.0000)
  35 Au     0.967346    6.012555   13.989686    ( 0.0000,  0.0000,  0.0000)
  36 Pd     6.981698    6.022094   16.053844    ( 0.0000,  0.0000,  0.0000)
  37 Au     0.984378    3.992950   16.041941    ( 0.0000,  0.0000,  0.0000)
  38 Au     6.987690    4.031243   18.161138    ( 0.0000,  0.0000,  0.0000)
  39 Pd     0.997433    6.025691   18.047159    ( 0.0000,  0.0000,  0.0000)

Unit cell:
           periodic     x           y           z      points  spacing
  1. axis:    yes    8.021790    0.000000    0.000000    40     0.2005
  2. axis:    yes    0.000000    8.021790    0.000000    40     0.2005
  3. axis:    no     0.000000    0.000000   30.027237   140     0.2145

  Lengths:   8.021790   8.021790  30.027237
  Angles:   90.000000  90.000000  90.000000

Effective grid spacing dv^(1/3) = 0.2051

     iter     time        total  log10-change:
                         energy  eigst   dens
iter:   1 10:36:17  -115.139262  -3.75
iter:   2 10:37:18  -116.884280  -2.96  -2.72
iter:   3 10:38:18  -115.091061  -3.36  -2.10
iter:   4 10:39:18  -115.070930  -4.32  -3.11
iter:   5 10:40:19  -115.070429c -5.08  -3.67
iter:   6 10:41:19  -115.070046c -5.73  -3.53
iter:   7 10:42:19  -115.069861c -5.88  -3.87
iter:   8 10:43:18  -115.069878c -6.27  -3.99
iter:   9 10:44:17  -115.070026c -6.48  -4.19c
iter:  10 10:45:18  -115.069935c -6.92  -4.42c
iter:  11 10:46:18  -115.070110c -7.20  -4.57c
iter:  12 10:47:19  -115.069965c -7.39  -4.32c
iter:  13 10:48:19  -115.069899c -7.27  -4.66c
iter:  14 10:49:20  -115.069913c -7.83c -5.00c

Converged after 14 iterations.

Dipole moment: (-7.144440, -8.229012, -0.023755) |e|*Ang

Energy contributions relative to reference atoms: (reference = -8524450.570200)

Kinetic:       -197.617642
Potential:      +26.966901
External:        +0.000000
XC:             +59.668143
Entropy (-ST):   -2.228624
Local:           -2.973003
--------------------------
Free energy:   -116.184226
Extrapolated:  -115.069913

Showing only first 2 kpts
 Kpt  Band  Eigenvalues  Occupancy
  0   298     -0.48182    1.31166
  0   299     -0.46262    1.22258
  0   300     -0.44545    1.13959
  0   301     -0.42939    1.06012

  1   298     -0.43926    1.10913
  1   299     -0.41079    0.96721
  1   300     -0.40357    0.93122
  1   301     -0.38426    0.83604


Fermi level: -0.41735

No gap

Forces in eV/Ang:
  0 Pd   -0.00064   -0.01203   -0.02002
  1 Pd   -0.00138    0.00386   -0.01680
  2 Pd   -0.00380    0.00370   -0.00622
  3 Pd   -0.00107   -0.00146    0.00070
  4 Pd    0.00291    0.00128   -0.00817
  5 Pd   -0.00015    0.00438    0.00717
  6 Pd    0.00934    0.00053    0.00676
  7 Pd   -0.00136    0.00581    0.00964
  8 Pd   -0.00452    0.00138   -0.00900
  9 Au   -0.00238   -0.00072   -0.00205
 10 Au   -0.00162    0.00571   -0.01457
 11 Pd   -0.00311    0.00015   -0.02188
 12 Au    0.00892   -0.00062   -0.00464
 13 Pd    0.00000    0.00235   -0.00363
 14 Pd    0.00377    0.00147    0.02047
 15 Au   -0.00415   -0.00275    0.00251
 16 Pd    0.00059   -0.00130    0.00669
 17 Pd    0.00202   -0.00477    0.01498
 18 Pd   -0.00287    0.00094    0.00879
 19 Pd   -0.00023   -0.00203   -0.00032
 20 Pd    0.00316   -0.00679    0.00200
 21 Pd    0.00140    0.00390   -0.01424
 22 Pd    0.00842   -0.00172    0.00761
 23 Pd    0.00025    0.01283    0.00080
 24 Pd   -0.00109   -0.00229    0.01880
 25 Pd    0.00018    0.00525    0.00389
 26 Pd   -0.00938   -0.00098    0.01312
 27 Au   -0.00356    0.00109    0.00123
 28 Pd    0.00503   -0.00578    0.00834
 29 Pd   -0.00002   -0.00210    0.01454
 30 Pd    0.00356    0.00626   -0.01822
 31 Pd    0.00133   -0.00082   -0.02528
 32 Pd   -0.00273   -0.00259   -0.00387
 33 Pd   -0.00131   -0.01132   -0.00709
 34 Pd   -0.00015   -0.00006   -0.00199
 35 Au    0.00299   -0.00445    0.00130
 36 Pd   -0.00146   -0.00154    0.00505
 37 Au   -0.00262   -0.00082    0.01017
 38 Au    0.00084    0.00542    0.00360
 39 Pd    0.00068    0.00040   -0.00573

Timing:                                      incl.     excl.
-------------------------------------------------------------------
Density initialized from wave functions:    21.648    21.648   0.3% |
 Symmetrize density:                         0.000     0.000   0.0% |
Forces:                                    108.934   108.934   1.3% ||
Hamiltonian:                                15.087     0.099   0.0% |
 Atomic:                                     2.493     1.324   0.0% |
  XC Correction:                             1.169     1.169   0.0% |
 Calculate atomic Hamiltonians:              8.017     8.017   0.1% |
 Communicate:                                0.142     0.142   0.0% |
 Initialize Hamiltonian:                     0.000     0.000   0.0% |
 Poisson:                                    0.077     0.077   0.0% |
 XC 3D grid:                                 4.258     4.258   0.1% |
LCAO initialization:                        81.081     0.410   0.0% |
 LCAO eigensolver:                           7.253     0.002   0.0% |
  Calculate projections:                     0.074     0.074   0.0% |
  DenseAtomicCorrection:                     0.057     0.057   0.0% |
  Distribute overlap matrix:                 0.005     0.005   0.0% |
  Orbital Layouts:                           0.496     0.496   0.0% |
  Potential matrix:                          6.582     6.582   0.1% |
  Sum over cells:                            0.037     0.037   0.0% |
 LCAO to grid:                              71.632    71.632   0.9% |
 Set positions (LCAO WFS):                   1.786     0.430   0.0% |
  Basic WFS set positions:                   0.002     0.002   0.0% |
  Basis functions set positions:             0.000     0.000   0.0% |
  P tci:                                     0.919     0.919   0.0% |
  ST tci:                                    0.335     0.335   0.0% |
  mktci:                                     0.100     0.100   0.0% |
PWDescriptor:                                0.543     0.543   0.0% |
Redistribute:                                0.039     0.039   0.0% |
SCF-cycle:                                7883.031   396.569   4.9% |-|
 Davidson:                                6642.056  1436.340  17.6% |------|
  Apply H:                                 532.496   522.062   6.4% |--|
   HMM T:                                   10.434    10.434   0.1% |
  Subspace diag:                          1105.805     0.042   0.0% |
   calc_h_matrix:                          757.494   215.899   2.6% ||
    Apply H:                               541.596   530.331   6.5% |--|
     HMM T:                                 11.265    11.265   0.1% |
   diagonalize:                             17.888    17.888   0.2% |
   rotate_psi:                             330.380   330.380   4.1% |-|
  calc. matrices:                         2393.891  1341.285  16.5% |------|
   Apply H:                               1052.606  1031.911  12.7% |----|
    HMM T:                                  20.695    20.695   0.3% |
  diagonalize:                             511.580   511.580   6.3% |--|
  rotate_psi:                              661.943   661.943   8.1% |--|
 Density:                                  499.486     0.008   0.0% |
  Atomic density matrices:                   1.683     1.683   0.0% |
  Mix:                                     188.936   188.936   2.3% ||
  Multipole moments:                         0.134     0.134   0.0% |
  Pseudo density:                          308.725   308.718   3.8% |-|
   Symmetrize density:                       0.007     0.007   0.0% |
 Hamiltonian:                              316.270     1.717   0.0% |
  Atomic:                                   62.365    37.338   0.5% |
   XC Correction:                           25.026    25.026   0.3% |
  Calculate atomic Hamiltonians:           160.825   160.825   2.0% ||
  Communicate:                               2.303     2.303   0.0% |
  Poisson:                                   1.337     1.337   0.0% |
  XC 3D grid:                               87.723    87.723   1.1% |
 Orthonormalize:                            28.649     0.004   0.0% |
  calc_s_matrix:                             5.013     5.013   0.1% |
  inverse-cholesky:                          0.352     0.352   0.0% |
  projections:                              15.466    15.466   0.2% |
  rotate_psi_s:                              7.815     7.815   0.1% |
Set symmetry:                                0.002     0.002   0.0% |
Other:                                      42.073    42.073   0.5% |
-------------------------------------------------------------------
Total:                                              8152.437 100.0%

Memory usage: 1.02 GiB
Date: Mon Mar 27 10:49:38 2023
